!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_001 Supported species : Mg Y random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 296.9796685176528 2^p V(r_1,...,r_N) = 296.979668517653 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 | 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 1 -9.88268295e+00 4.27978536e+00 -2.16046878e+00 | -9.88268295e+00 4.27978536e+00 -2.16046878e+00 2 -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 | -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 3 5.88432915e+00 3.61875061e+00 4.85159626e+00 | 5.88432915e+00 3.61875061e+00 4.85159626e+00 4 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 | 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 5 -9.88268295e+00 4.27978536e+00 -2.16046878e+00 | -9.88268295e+00 4.27978536e+00 -2.16046878e+00 6 -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 | -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 7 5.88432915e+00 3.61875061e+00 4.85159626e+00 | 5.88432915e+00 3.61875061e+00 4.85159626e+00 8 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 | 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 9 -9.88268295e+00 4.27978536e+00 -2.16046878e+00 | -9.88268295e+00 4.27978536e+00 -2.16046878e+00 10 -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 | -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 11 5.88432915e+00 3.61875061e+00 4.85159626e+00 | 5.88432915e+00 3.61875061e+00 4.85159626e+00 12 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 | 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 13 -9.88268295e+00 4.27978536e+00 -2.16046878e+00 | -9.88268295e+00 4.27978536e+00 -2.16046878e+00 14 -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 | -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 15 5.88432915e+00 3.61875061e+00 4.85159626e+00 | 5.88432915e+00 3.61875061e+00 4.85159626e+00 16 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 | 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 17 -9.88268295e+00 4.27978536e+00 -2.16046878e+00 | -9.88268295e+00 4.27978536e+00 -2.16046878e+00 18 -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 | -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 19 5.88432915e+00 3.61875061e+00 4.85159626e+00 | 5.88432915e+00 3.61875061e+00 4.85159626e+00 20 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 | 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 21 -9.88268295e+00 4.27978536e+00 -2.16046878e+00 | -9.88268295e+00 4.27978536e+00 -2.16046878e+00 22 -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 | -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 23 5.88432915e+00 3.61875061e+00 4.85159626e+00 | 5.88432915e+00 3.61875061e+00 4.85159626e+00 24 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 | 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 25 -9.88268295e+00 4.27978536e+00 -2.16046878e+00 | -9.88268295e+00 4.27978536e+00 -2.16046878e+00 26 -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 | -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 27 5.88432915e+00 3.61875061e+00 4.85159626e+00 | 5.88432915e+00 3.61875061e+00 4.85159626e+00 28 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 | 6.77828442e+00 -6.48622865e+00 -1.26854242e+00 29 -9.88268295e+00 4.27978536e+00 -2.16046878e+00 | -9.88268295e+00 4.27978536e+00 -2.16046878e+00 30 -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 | -2.77993061e+00 -1.41230732e+00 -1.42258506e+00 31 5.88432915e+00 3.61875061e+00 4.85159626e+00 | 5.88432915e+00 3.61875061e+00 4.85159626e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 128.45213284331618 2^p V(r_1,...,r_N) = 128.4521328433162 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.11551376e+01 1.07458988e+01 -1.63270303e+01 | 1.11551376e+01 1.07458988e+01 -1.63270303e+01 1 -1.43836101e+01 -7.45997550e+00 -1.93028234e+01 | -1.43836101e+01 -7.45997550e+00 -1.93028234e+01 2 -7.57476043e+00 -3.26621354e+00 1.66850661e+01 | -7.57476043e+00 -3.26621354e+00 1.66850661e+01 3 1.08032330e+01 -1.97097452e-02 1.89447876e+01 | 1.08032330e+01 -1.97097452e-02 1.89447876e+01 4 1.11551376e+01 1.07458988e+01 -1.63270303e+01 | 1.11551376e+01 1.07458988e+01 -1.63270303e+01 5 -1.43836101e+01 -7.45997550e+00 -1.93028234e+01 | -1.43836101e+01 -7.45997550e+00 -1.93028234e+01 6 -7.57476043e+00 -3.26621354e+00 1.66850661e+01 | -7.57476043e+00 -3.26621354e+00 1.66850661e+01 7 1.08032330e+01 -1.97097452e-02 1.89447876e+01 | 1.08032330e+01 -1.97097452e-02 1.89447876e+01 8 1.11551376e+01 1.07458988e+01 -1.63270303e+01 | 1.11551376e+01 1.07458988e+01 -1.63270303e+01 9 -1.43836101e+01 -7.45997550e+00 -1.93028234e+01 | -1.43836101e+01 -7.45997550e+00 -1.93028234e+01 10 -7.57476043e+00 -3.26621354e+00 1.66850661e+01 | -7.57476043e+00 -3.26621354e+00 1.66850661e+01 11 1.08032330e+01 -1.97097452e-02 1.89447876e+01 | 1.08032330e+01 -1.97097452e-02 1.89447876e+01 12 1.11551376e+01 1.07458988e+01 -1.63270303e+01 | 1.11551376e+01 1.07458988e+01 -1.63270303e+01 13 -1.43836101e+01 -7.45997550e+00 -1.93028234e+01 | -1.43836101e+01 -7.45997550e+00 -1.93028234e+01 14 -7.57476043e+00 -3.26621354e+00 1.66850661e+01 | -7.57476043e+00 -3.26621354e+00 1.66850661e+01 15 1.08032330e+01 -1.97097452e-02 1.89447876e+01 | 1.08032330e+01 -1.97097452e-02 1.89447876e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 125.58495732941488 2^p V(r_1,...,r_N) = 125.5849573294148 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.93733212e+00 -1.73858272e+01 -5.71562146e+00 | 7.93733212e+00 -1.73858272e+01 -5.71562146e+00 1 -8.51112449e+00 2.01628605e+01 -2.27537357e+00 | -8.51112449e+00 2.01628605e+01 -2.27537357e+00 2 -7.72523664e+00 -1.98579702e+01 4.20514538e+00 | -7.72523664e+00 -1.98579702e+01 4.20514538e+00 3 8.29902901e+00 1.70809369e+01 3.78584965e+00 | 8.29902901e+00 1.70809369e+01 3.78584965e+00 4 7.93733212e+00 -1.73858272e+01 -5.71562146e+00 | 7.93733212e+00 -1.73858272e+01 -5.71562146e+00 5 -8.51112449e+00 2.01628605e+01 -2.27537357e+00 | -8.51112449e+00 2.01628605e+01 -2.27537357e+00 6 -7.72523664e+00 -1.98579702e+01 4.20514538e+00 | -7.72523664e+00 -1.98579702e+01 4.20514538e+00 7 8.29902901e+00 1.70809369e+01 3.78584965e+00 | 8.29902901e+00 1.70809369e+01 3.78584965e+00 8 7.93733212e+00 -1.73858272e+01 -5.71562146e+00 | 7.93733212e+00 -1.73858272e+01 -5.71562146e+00 9 -8.51112449e+00 2.01628605e+01 -2.27537357e+00 | -8.51112449e+00 2.01628605e+01 -2.27537357e+00 10 -7.72523664e+00 -1.98579702e+01 4.20514538e+00 | -7.72523664e+00 -1.98579702e+01 4.20514538e+00 11 8.29902901e+00 1.70809369e+01 3.78584965e+00 | 8.29902901e+00 1.70809369e+01 3.78584965e+00 12 7.93733212e+00 -1.73858272e+01 -5.71562146e+00 | 7.93733212e+00 -1.73858272e+01 -5.71562146e+00 13 -8.51112449e+00 2.01628605e+01 -2.27537357e+00 | -8.51112449e+00 2.01628605e+01 -2.27537357e+00 14 -7.72523664e+00 -1.98579702e+01 4.20514538e+00 | -7.72523664e+00 -1.98579702e+01 4.20514538e+00 15 8.29902901e+00 1.70809369e+01 3.78584965e+00 | 8.29902901e+00 1.70809369e+01 3.78584965e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45.627186479754045 2^p V(r_1,...,r_N) = 45.62718647975404 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.42870431e+00 -1.69007970e+01 -1.44987138e+01 | 6.42870431e+00 -1.69007970e+01 -1.44987138e+01 1 -7.06574218e+00 1.59538293e+01 -1.45934175e+01 | -7.06574218e+00 1.59538293e+01 -1.45934175e+01 2 -6.16877889e+00 -1.42779342e+01 1.57904918e+01 | -6.16877889e+00 -1.42779342e+01 1.57904918e+01 3 6.80581677e+00 1.52249019e+01 1.33016394e+01 | 6.80581677e+00 1.52249019e+01 1.33016394e+01 4 6.42870431e+00 -1.69007970e+01 -1.44987138e+01 | 6.42870431e+00 -1.69007970e+01 -1.44987138e+01 5 -7.06574218e+00 1.59538293e+01 -1.45934175e+01 | -7.06574218e+00 1.59538293e+01 -1.45934175e+01 6 -6.16877889e+00 -1.42779342e+01 1.57904918e+01 | -6.16877889e+00 -1.42779342e+01 1.57904918e+01 7 6.80581677e+00 1.52249019e+01 1.33016394e+01 | 6.80581677e+00 1.52249019e+01 1.33016394e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 123.65017517373751 2^p V(r_1,...,r_N) = 123.65017517373744 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.46528839e+01 -1.59189834e+00 -2.45213374e+00 | -1.46528839e+01 -1.59189834e+00 -2.45213374e+00 1 1.47598900e+01 -7.42662283e+00 4.79441082e+00 | 1.47598900e+01 -7.42662283e+00 4.79441082e+00 2 1.77221275e+01 8.93710043e+00 -7.97271264e+00 | 1.77221275e+01 8.93710043e+00 -7.97271264e+00 3 -1.78291335e+01 8.14207368e-02 5.63043556e+00 | -1.78291335e+01 8.14207368e-02 5.63043556e+00 4 -1.46528839e+01 -1.59189834e+00 -2.45213374e+00 | -1.46528839e+01 -1.59189834e+00 -2.45213374e+00 5 1.47598900e+01 -7.42662283e+00 4.79441082e+00 | 1.47598900e+01 -7.42662283e+00 4.79441082e+00 6 1.77221275e+01 8.93710043e+00 -7.97271264e+00 | 1.77221275e+01 8.93710043e+00 -7.97271264e+00 7 -1.78291335e+01 8.14207368e-02 5.63043556e+00 | -1.78291335e+01 8.14207368e-02 5.63043556e+00 8 -1.46528839e+01 -1.59189834e+00 -2.45213374e+00 | -1.46528839e+01 -1.59189834e+00 -2.45213374e+00 9 1.47598900e+01 -7.42662283e+00 4.79441082e+00 | 1.47598900e+01 -7.42662283e+00 4.79441082e+00 10 1.77221275e+01 8.93710043e+00 -7.97271264e+00 | 1.77221275e+01 8.93710043e+00 -7.97271264e+00 11 -1.78291335e+01 8.14207368e-02 5.63043556e+00 | -1.78291335e+01 8.14207368e-02 5.63043556e+00 12 -1.46528839e+01 -1.59189834e+00 -2.45213374e+00 | -1.46528839e+01 -1.59189834e+00 -2.45213374e+00 13 1.47598900e+01 -7.42662283e+00 4.79441082e+00 | 1.47598900e+01 -7.42662283e+00 4.79441082e+00 14 1.77221275e+01 8.93710043e+00 -7.97271264e+00 | 1.77221275e+01 8.93710043e+00 -7.97271264e+00 15 -1.78291335e+01 8.14207368e-02 5.63043556e+00 | -1.78291335e+01 8.14207368e-02 5.63043556e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54.98746646498189 2^p V(r_1,...,r_N) = 54.987466464981914 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.03186113e+01 -1.09675127e+00 -1.81973409e+01 | -2.03186113e+01 -1.09675127e+00 -1.81973409e+01 1 1.58433570e+01 6.19396760e+00 -1.57314874e+01 | 1.58433570e+01 6.19396760e+00 -1.57314874e+01 2 1.83508364e+01 -2.61666129e+00 1.75711013e+01 | 1.83508364e+01 -2.61666129e+00 1.75711013e+01 3 -1.38755821e+01 -2.48055505e+00 1.63577270e+01 | -1.38755821e+01 -2.48055505e+00 1.63577270e+01 4 -2.03186113e+01 -1.09675127e+00 -1.81973409e+01 | -2.03186113e+01 -1.09675127e+00 -1.81973409e+01 5 1.58433570e+01 6.19396760e+00 -1.57314874e+01 | 1.58433570e+01 6.19396760e+00 -1.57314874e+01 6 1.83508364e+01 -2.61666129e+00 1.75711013e+01 | 1.83508364e+01 -2.61666129e+00 1.75711013e+01 7 -1.38755821e+01 -2.48055505e+00 1.63577270e+01 | -1.38755821e+01 -2.48055505e+00 1.63577270e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65.72696846300707 2^p V(r_1,...,r_N) = 65.72696846300708 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28906382e+01 -1.89251218e+01 1.27594583e+00 | -1.28906382e+01 -1.89251218e+01 1.27594583e+00 1 1.81956213e+01 1.75320503e+01 -7.37291661e+00 | 1.81956213e+01 1.75320503e+01 -7.37291661e+00 2 1.84898022e+01 -2.08392229e+01 3.48408863e+00 | 1.84898022e+01 -2.08392229e+01 3.48408863e+00 3 -2.37947853e+01 2.22322944e+01 2.61288215e+00 | -2.37947853e+01 2.22322944e+01 2.61288215e+00 4 -1.28906382e+01 -1.89251218e+01 1.27594583e+00 | -1.28906382e+01 -1.89251218e+01 1.27594583e+00 5 1.81956213e+01 1.75320503e+01 -7.37291661e+00 | 1.81956213e+01 1.75320503e+01 -7.37291661e+00 6 1.84898022e+01 -2.08392229e+01 3.48408863e+00 | 1.84898022e+01 -2.08392229e+01 3.48408863e+00 7 -2.37947853e+01 2.22322944e+01 2.61288215e+00 | -2.37947853e+01 2.22322944e+01 2.61288215e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TTT (Configuration in file "config-Y-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 844.0661164213318 2^p V(r_1,...,r_N) = 844.0661164213336 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 | -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 1 7.87455700e+01 2.86932621e+01 -1.68535906e+01 | 7.87455700e+01 2.86932621e+01 -1.68535906e+01 2 7.39142302e+01 -2.33465922e+01 4.22951993e+01 | 7.39142302e+01 -2.33465922e+01 4.22951993e+01 3 -7.03172155e+01 2.73001932e+01 1.20464850e+01 | -7.03172155e+01 2.73001932e+01 1.20464850e+01 4 -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 | -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 5 7.87455700e+01 2.86932621e+01 -1.68535906e+01 | 7.87455700e+01 2.86932621e+01 -1.68535906e+01 6 7.39142302e+01 -2.33465922e+01 4.22951993e+01 | 7.39142302e+01 -2.33465922e+01 4.22951993e+01 7 -7.03172155e+01 2.73001932e+01 1.20464850e+01 | -7.03172155e+01 2.73001932e+01 1.20464850e+01 8 -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 | -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 9 7.87455700e+01 2.86932621e+01 -1.68535906e+01 | 7.87455700e+01 2.86932621e+01 -1.68535906e+01 10 7.39142302e+01 -2.33465922e+01 4.22951993e+01 | 7.39142302e+01 -2.33465922e+01 4.22951993e+01 11 -7.03172155e+01 2.73001932e+01 1.20464850e+01 | -7.03172155e+01 2.73001932e+01 1.20464850e+01 12 -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 | -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 13 7.87455700e+01 2.86932621e+01 -1.68535906e+01 | 7.87455700e+01 2.86932621e+01 -1.68535906e+01 14 7.39142302e+01 -2.33465922e+01 4.22951993e+01 | 7.39142302e+01 -2.33465922e+01 4.22951993e+01 15 -7.03172155e+01 2.73001932e+01 1.20464850e+01 | -7.03172155e+01 2.73001932e+01 1.20464850e+01 16 -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 | -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 17 7.87455700e+01 2.86932621e+01 -1.68535906e+01 | 7.87455700e+01 2.86932621e+01 -1.68535906e+01 18 7.39142302e+01 -2.33465922e+01 4.22951993e+01 | 7.39142302e+01 -2.33465922e+01 4.22951993e+01 19 -7.03172155e+01 2.73001932e+01 1.20464850e+01 | -7.03172155e+01 2.73001932e+01 1.20464850e+01 20 -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 | -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 21 7.87455700e+01 2.86932621e+01 -1.68535906e+01 | 7.87455700e+01 2.86932621e+01 -1.68535906e+01 22 7.39142302e+01 -2.33465922e+01 4.22951993e+01 | 7.39142302e+01 -2.33465922e+01 4.22951993e+01 23 -7.03172155e+01 2.73001932e+01 1.20464850e+01 | -7.03172155e+01 2.73001932e+01 1.20464850e+01 24 -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 | -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 25 7.87455700e+01 2.86932621e+01 -1.68535906e+01 | 7.87455700e+01 2.86932621e+01 -1.68535906e+01 26 7.39142302e+01 -2.33465922e+01 4.22951993e+01 | 7.39142302e+01 -2.33465922e+01 4.22951993e+01 27 -7.03172155e+01 2.73001932e+01 1.20464850e+01 | -7.03172155e+01 2.73001932e+01 1.20464850e+01 28 -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 | -8.23425847e+01 -3.26468631e+01 -3.74880937e+01 29 7.87455700e+01 2.86932621e+01 -1.68535906e+01 | 7.87455700e+01 2.86932621e+01 -1.68535906e+01 30 7.39142302e+01 -2.33465922e+01 4.22951993e+01 | 7.39142302e+01 -2.33465922e+01 4.22951993e+01 31 -7.03172155e+01 2.73001932e+01 1.20464850e+01 | -7.03172155e+01 2.73001932e+01 1.20464850e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TTF (Configuration in file "config-Y-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 445.00015048581736 2^p V(r_1,...,r_N) = 445.0001504858172 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.00016069e+01 9.72981841e+00 -3.23032937e+01 | 1.00016069e+01 9.72981841e+00 -3.23032937e+01 1 7.61782047e+00 -1.64499046e+01 -3.60315870e+01 | 7.61782047e+00 -1.64499046e+01 -3.60315870e+01 2 7.88744171e+00 1.10535436e+01 3.87330472e+01 | 7.88744171e+00 1.10535436e+01 3.87330472e+01 3 -2.55068691e+01 -4.33345737e+00 2.96018335e+01 | -2.55068691e+01 -4.33345737e+00 2.96018335e+01 4 1.00016069e+01 9.72981841e+00 -3.23032937e+01 | 1.00016069e+01 9.72981841e+00 -3.23032937e+01 5 7.61782047e+00 -1.64499046e+01 -3.60315870e+01 | 7.61782047e+00 -1.64499046e+01 -3.60315870e+01 6 7.88744171e+00 1.10535436e+01 3.87330472e+01 | 7.88744171e+00 1.10535436e+01 3.87330472e+01 7 -2.55068691e+01 -4.33345737e+00 2.96018335e+01 | -2.55068691e+01 -4.33345737e+00 2.96018335e+01 8 1.00016069e+01 9.72981841e+00 -3.23032937e+01 | 1.00016069e+01 9.72981841e+00 -3.23032937e+01 9 7.61782047e+00 -1.64499046e+01 -3.60315870e+01 | 7.61782047e+00 -1.64499046e+01 -3.60315870e+01 10 7.88744171e+00 1.10535436e+01 3.87330472e+01 | 7.88744171e+00 1.10535436e+01 3.87330472e+01 11 -2.55068691e+01 -4.33345737e+00 2.96018335e+01 | -2.55068691e+01 -4.33345737e+00 2.96018335e+01 12 1.00016069e+01 9.72981841e+00 -3.23032937e+01 | 1.00016069e+01 9.72981841e+00 -3.23032937e+01 13 7.61782047e+00 -1.64499046e+01 -3.60315870e+01 | 7.61782047e+00 -1.64499046e+01 -3.60315870e+01 14 7.88744171e+00 1.10535436e+01 3.87330472e+01 | 7.88744171e+00 1.10535436e+01 3.87330472e+01 15 -2.55068691e+01 -4.33345737e+00 2.96018335e+01 | -2.55068691e+01 -4.33345737e+00 2.96018335e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TFT (Configuration in file "config-Y-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 469.9138134788235 2^p V(r_1,...,r_N) = 469.91381347882293 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.67970712e+01 -2.58075598e+01 -1.40739646e+01 | 1.67970712e+01 -2.58075598e+01 -1.40739646e+01 1 -8.39109088e+00 2.25107366e+01 -7.17678939e+00 | -8.39109088e+00 2.25107366e+01 -7.17678939e+00 2 -1.17541337e+01 -2.55296424e+01 1.75140469e+01 | -1.17541337e+01 -2.55296424e+01 1.75140469e+01 3 3.34815339e+00 2.88264655e+01 3.73670709e+00 | 3.34815339e+00 2.88264655e+01 3.73670709e+00 4 1.67970712e+01 -2.58075598e+01 -1.40739646e+01 | 1.67970712e+01 -2.58075598e+01 -1.40739646e+01 5 -8.39109088e+00 2.25107366e+01 -7.17678939e+00 | -8.39109088e+00 2.25107366e+01 -7.17678939e+00 6 -1.17541337e+01 -2.55296424e+01 1.75140469e+01 | -1.17541337e+01 -2.55296424e+01 1.75140469e+01 7 3.34815339e+00 2.88264655e+01 3.73670709e+00 | 3.34815339e+00 2.88264655e+01 3.73670709e+00 8 1.67970712e+01 -2.58075598e+01 -1.40739646e+01 | 1.67970712e+01 -2.58075598e+01 -1.40739646e+01 9 -8.39109088e+00 2.25107366e+01 -7.17678939e+00 | -8.39109088e+00 2.25107366e+01 -7.17678939e+00 10 -1.17541337e+01 -2.55296424e+01 1.75140469e+01 | -1.17541337e+01 -2.55296424e+01 1.75140469e+01 11 3.34815339e+00 2.88264655e+01 3.73670709e+00 | 3.34815339e+00 2.88264655e+01 3.73670709e+00 12 1.67970712e+01 -2.58075598e+01 -1.40739646e+01 | 1.67970712e+01 -2.58075598e+01 -1.40739646e+01 13 -8.39109088e+00 2.25107366e+01 -7.17678939e+00 | -8.39109088e+00 2.25107366e+01 -7.17678939e+00 14 -1.17541337e+01 -2.55296424e+01 1.75140469e+01 | -1.17541337e+01 -2.55296424e+01 1.75140469e+01 15 3.34815339e+00 2.88264655e+01 3.73670709e+00 | 3.34815339e+00 2.88264655e+01 3.73670709e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TFF (Configuration in file "config-Y-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 90.47534471112246 2^p V(r_1,...,r_N) = 90.47534471112245 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86242351e+00 -2.27936322e+01 -1.71959831e+01 | -1.86242351e+00 -2.27936322e+01 -1.71959831e+01 1 3.39397448e+00 2.05881287e+01 -2.13784431e+01 | 3.39397448e+00 2.05881287e+01 -2.13784431e+01 2 2.08487723e+00 -1.99084647e+01 1.90456363e+01 | 2.08487723e+00 -1.99084647e+01 1.90456363e+01 3 -3.61642820e+00 2.21139683e+01 1.95287898e+01 | -3.61642820e+00 2.21139683e+01 1.95287898e+01 4 -1.86242351e+00 -2.27936322e+01 -1.71959831e+01 | -1.86242351e+00 -2.27936322e+01 -1.71959831e+01 5 3.39397448e+00 2.05881287e+01 -2.13784431e+01 | 3.39397448e+00 2.05881287e+01 -2.13784431e+01 6 2.08487723e+00 -1.99084647e+01 1.90456363e+01 | 2.08487723e+00 -1.99084647e+01 1.90456363e+01 7 -3.61642820e+00 2.21139683e+01 1.95287898e+01 | -3.61642820e+00 2.21139683e+01 1.95287898e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FTT (Configuration in file "config-Y-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 486.59190541012947 2^p V(r_1,...,r_N) = 486.5919054101295 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.83658824e+01 -1.06541349e+01 8.05754470e+00 | -2.83658824e+01 -1.06541349e+01 8.05754470e+00 1 1.77163793e+01 -3.91436317e+00 1.13954983e+01 | 1.77163793e+01 -3.91436317e+00 1.13954983e+01 2 3.07931776e+01 1.07573492e+01 -8.23384930e+00 | 3.07931776e+01 1.07573492e+01 -8.23384930e+00 3 -2.01436745e+01 3.81114890e+00 -1.12191937e+01 | -2.01436745e+01 3.81114890e+00 -1.12191937e+01 4 -2.83658824e+01 -1.06541349e+01 8.05754470e+00 | -2.83658824e+01 -1.06541349e+01 8.05754470e+00 5 1.77163793e+01 -3.91436317e+00 1.13954983e+01 | 1.77163793e+01 -3.91436317e+00 1.13954983e+01 6 3.07931776e+01 1.07573492e+01 -8.23384930e+00 | 3.07931776e+01 1.07573492e+01 -8.23384930e+00 7 -2.01436745e+01 3.81114890e+00 -1.12191937e+01 | -2.01436745e+01 3.81114890e+00 -1.12191937e+01 8 -2.83658824e+01 -1.06541349e+01 8.05754470e+00 | -2.83658824e+01 -1.06541349e+01 8.05754470e+00 9 1.77163793e+01 -3.91436317e+00 1.13954983e+01 | 1.77163793e+01 -3.91436317e+00 1.13954983e+01 10 3.07931776e+01 1.07573492e+01 -8.23384930e+00 | 3.07931776e+01 1.07573492e+01 -8.23384930e+00 11 -2.01436745e+01 3.81114890e+00 -1.12191937e+01 | -2.01436745e+01 3.81114890e+00 -1.12191937e+01 12 -2.83658824e+01 -1.06541349e+01 8.05754470e+00 | -2.83658824e+01 -1.06541349e+01 8.05754470e+00 13 1.77163793e+01 -3.91436317e+00 1.13954983e+01 | 1.77163793e+01 -3.91436317e+00 1.13954983e+01 14 3.07931776e+01 1.07573492e+01 -8.23384930e+00 | 3.07931776e+01 1.07573492e+01 -8.23384930e+00 15 -2.01436745e+01 3.81114890e+00 -1.12191937e+01 | -2.01436745e+01 3.81114890e+00 -1.12191937e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FTF (Configuration in file "config-Y-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 130.16293719398257 2^p V(r_1,...,r_N) = 130.16293719398257 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68382067e+01 -1.05753441e+01 -3.32773528e+01 | -2.68382067e+01 -1.05753441e+01 -3.32773528e+01 1 2.33994836e+01 1.30098804e+01 -2.78113938e+01 | 2.33994836e+01 1.30098804e+01 -2.78113938e+01 2 2.85892654e+01 -1.04076922e+01 2.73128619e+01 | 2.85892654e+01 -1.04076922e+01 2.73128619e+01 3 -2.51505424e+01 7.97315594e+00 3.37758847e+01 | -2.51505424e+01 7.97315594e+00 3.37758847e+01 4 -2.68382067e+01 -1.05753441e+01 -3.32773528e+01 | -2.68382067e+01 -1.05753441e+01 -3.32773528e+01 5 2.33994836e+01 1.30098804e+01 -2.78113938e+01 | 2.33994836e+01 1.30098804e+01 -2.78113938e+01 6 2.85892654e+01 -1.04076922e+01 2.73128619e+01 | 2.85892654e+01 -1.04076922e+01 2.73128619e+01 7 -2.51505424e+01 7.97315594e+00 3.37758847e+01 | -2.51505424e+01 7.97315594e+00 3.37758847e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FFT (Configuration in file "config-Y-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 150.2708295385192 2^p V(r_1,...,r_N) = 150.27082953851914 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.63423701e+01 -3.05824180e+01 -1.98308970e+01 | -2.63423701e+01 -3.05824180e+01 -1.98308970e+01 1 3.21323583e+01 3.82827750e+01 -9.72893480e+00 | 3.21323583e+01 3.82827750e+01 -9.72893480e+00 2 3.24442089e+01 -3.51029399e+01 1.08401939e+01 | 3.24442089e+01 -3.51029399e+01 1.08401939e+01 3 -3.82341971e+01 2.74025828e+01 1.87196380e+01 | -3.82341971e+01 2.74025828e+01 1.87196380e+01 4 -2.63423701e+01 -3.05824180e+01 -1.98308970e+01 | -2.63423701e+01 -3.05824180e+01 -1.98308970e+01 5 3.21323583e+01 3.82827750e+01 -9.72893480e+00 | 3.21323583e+01 3.82827750e+01 -9.72893480e+00 6 3.24442089e+01 -3.51029399e+01 1.08401939e+01 | 3.24442089e+01 -3.51029399e+01 1.08401939e+01 7 -3.82341971e+01 2.74025828e+01 1.87196380e+01 | -3.82341971e+01 2.74025828e+01 1.87196380e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Y, PBC = TTT (Configuration in file "config-MgY-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 469.63888004714846 2^p V(r_1,...,r_N) = 469.63888004714795 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.29049330e+00 -6.25825982e+00 2.48808235e+01 | -9.29049330e+00 -6.25825982e+00 2.48808235e+01 1 1.23152298e+00 4.48044460e+00 4.81227715e+00 | 1.23152298e+00 4.48044460e+00 4.81227715e+00 2 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 | 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 3 -4.25087513e+01 4.74452620e+01 -1.37938935e+01 | -4.25087513e+01 4.74452620e+01 -1.37938935e+01 4 -9.29049330e+00 -6.25825982e+00 2.48808235e+01 | -9.29049330e+00 -6.25825982e+00 2.48808235e+01 5 1.23152298e+00 4.48044460e+00 4.81227715e+00 | 1.23152298e+00 4.48044460e+00 4.81227715e+00 6 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 | 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 7 -4.25087513e+01 4.74452620e+01 -1.37938935e+01 | -4.25087513e+01 4.74452620e+01 -1.37938935e+01 8 -9.29049330e+00 -6.25825982e+00 2.48808235e+01 | -9.29049330e+00 -6.25825982e+00 2.48808235e+01 9 1.23152298e+00 4.48044460e+00 4.81227715e+00 | 1.23152298e+00 4.48044460e+00 4.81227715e+00 10 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 | 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 11 -4.25087513e+01 4.74452620e+01 -1.37938935e+01 | -4.25087513e+01 4.74452620e+01 -1.37938935e+01 12 -9.29049330e+00 -6.25825982e+00 2.48808235e+01 | -9.29049330e+00 -6.25825982e+00 2.48808235e+01 13 1.23152298e+00 4.48044460e+00 4.81227715e+00 | 1.23152298e+00 4.48044460e+00 4.81227715e+00 14 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 | 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 15 -4.25087513e+01 4.74452620e+01 -1.37938935e+01 | -4.25087513e+01 4.74452620e+01 -1.37938935e+01 16 -9.29049330e+00 -6.25825982e+00 2.48808235e+01 | -9.29049330e+00 -6.25825982e+00 2.48808235e+01 17 1.23152298e+00 4.48044460e+00 4.81227715e+00 | 1.23152298e+00 4.48044460e+00 4.81227715e+00 18 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 | 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 19 -4.25087513e+01 4.74452620e+01 -1.37938935e+01 | -4.25087513e+01 4.74452620e+01 -1.37938935e+01 20 -9.29049330e+00 -6.25825982e+00 2.48808235e+01 | -9.29049330e+00 -6.25825982e+00 2.48808235e+01 21 1.23152298e+00 4.48044460e+00 4.81227715e+00 | 1.23152298e+00 4.48044460e+00 4.81227715e+00 22 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 | 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 23 -4.25087513e+01 4.74452620e+01 -1.37938935e+01 | -4.25087513e+01 4.74452620e+01 -1.37938935e+01 24 -9.29049330e+00 -6.25825982e+00 2.48808235e+01 | -9.29049330e+00 -6.25825982e+00 2.48808235e+01 25 1.23152298e+00 4.48044460e+00 4.81227715e+00 | 1.23152298e+00 4.48044460e+00 4.81227715e+00 26 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 | 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 27 -4.25087513e+01 4.74452620e+01 -1.37938935e+01 | -4.25087513e+01 4.74452620e+01 -1.37938935e+01 28 -9.29049330e+00 -6.25825982e+00 2.48808235e+01 | -9.29049330e+00 -6.25825982e+00 2.48808235e+01 29 1.23152298e+00 4.48044460e+00 4.81227715e+00 | 1.23152298e+00 4.48044460e+00 4.81227715e+00 30 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 | 5.05677216e+01 -4.56674467e+01 -1.58992072e+01 31 -4.25087513e+01 4.74452620e+01 -1.37938935e+01 | -4.25087513e+01 4.74452620e+01 -1.37938935e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Y, PBC = TTF (Configuration in file "config-MgY-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 221.5283424951278 2^p V(r_1,...,r_N) = 221.52834249512787 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.11636354e+01 5.74500031e+00 -2.67319953e+01 | 1.11636354e+01 5.74500031e+00 -2.67319953e+01 1 -1.36415710e+01 -7.13236010e+00 -2.84265395e+01 | -1.36415710e+01 -7.13236010e+00 -2.84265395e+01 2 -9.38430749e+00 6.13915601e+00 2.73330002e+01 | -9.38430749e+00 6.13915601e+00 2.73330002e+01 3 1.18622431e+01 -4.75179622e+00 2.78255345e+01 | 1.18622431e+01 -4.75179622e+00 2.78255345e+01 4 1.11636354e+01 5.74500031e+00 -2.67319953e+01 | 1.11636354e+01 5.74500031e+00 -2.67319953e+01 5 -1.36415710e+01 -7.13236010e+00 -2.84265395e+01 | -1.36415710e+01 -7.13236010e+00 -2.84265395e+01 6 -9.38430749e+00 6.13915601e+00 2.73330002e+01 | -9.38430749e+00 6.13915601e+00 2.73330002e+01 7 1.18622431e+01 -4.75179622e+00 2.78255345e+01 | 1.18622431e+01 -4.75179622e+00 2.78255345e+01 8 1.11636354e+01 5.74500031e+00 -2.67319953e+01 | 1.11636354e+01 5.74500031e+00 -2.67319953e+01 9 -1.36415710e+01 -7.13236010e+00 -2.84265395e+01 | -1.36415710e+01 -7.13236010e+00 -2.84265395e+01 10 -9.38430749e+00 6.13915601e+00 2.73330002e+01 | -9.38430749e+00 6.13915601e+00 2.73330002e+01 11 1.18622431e+01 -4.75179622e+00 2.78255345e+01 | 1.18622431e+01 -4.75179622e+00 2.78255345e+01 12 1.11636354e+01 5.74500031e+00 -2.67319953e+01 | 1.11636354e+01 5.74500031e+00 -2.67319953e+01 13 -1.36415710e+01 -7.13236010e+00 -2.84265395e+01 | -1.36415710e+01 -7.13236010e+00 -2.84265395e+01 14 -9.38430749e+00 6.13915601e+00 2.73330002e+01 | -9.38430749e+00 6.13915601e+00 2.73330002e+01 15 1.18622431e+01 -4.75179622e+00 2.78255345e+01 | 1.18622431e+01 -4.75179622e+00 2.78255345e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Y, PBC = TFT (Configuration in file "config-MgY-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 182.91460141930665 2^p V(r_1,...,r_N) = 182.91460141930676 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.31008364e+00 -3.03522700e+01 -3.69779574e+00 | -5.31008364e+00 -3.03522700e+01 -3.69779574e+00 1 5.77089641e+00 3.03288836e+01 -3.80504560e+00 | 5.77089641e+00 3.03288836e+01 -3.80504560e+00 2 3.94985713e+00 -1.26855179e+01 6.16227889e+00 | 3.94985713e+00 -1.26855179e+01 6.16227889e+00 3 -4.41066991e+00 1.27089042e+01 1.34056245e+00 | -4.41066991e+00 1.27089042e+01 1.34056245e+00 4 -5.31008364e+00 -3.03522700e+01 -3.69779574e+00 | -5.31008364e+00 -3.03522700e+01 -3.69779574e+00 5 5.77089641e+00 3.03288836e+01 -3.80504560e+00 | 5.77089641e+00 3.03288836e+01 -3.80504560e+00 6 3.94985713e+00 -1.26855179e+01 6.16227889e+00 | 3.94985713e+00 -1.26855179e+01 6.16227889e+00 7 -4.41066991e+00 1.27089042e+01 1.34056245e+00 | -4.41066991e+00 1.27089042e+01 1.34056245e+00 8 -5.31008364e+00 -3.03522700e+01 -3.69779574e+00 | -5.31008364e+00 -3.03522700e+01 -3.69779574e+00 9 5.77089641e+00 3.03288836e+01 -3.80504560e+00 | 5.77089641e+00 3.03288836e+01 -3.80504560e+00 10 3.94985713e+00 -1.26855179e+01 6.16227889e+00 | 3.94985713e+00 -1.26855179e+01 6.16227889e+00 11 -4.41066991e+00 1.27089042e+01 1.34056245e+00 | -4.41066991e+00 1.27089042e+01 1.34056245e+00 12 -5.31008364e+00 -3.03522700e+01 -3.69779574e+00 | -5.31008364e+00 -3.03522700e+01 -3.69779574e+00 13 5.77089641e+00 3.03288836e+01 -3.80504560e+00 | 5.77089641e+00 3.03288836e+01 -3.80504560e+00 14 3.94985713e+00 -1.26855179e+01 6.16227889e+00 | 3.94985713e+00 -1.26855179e+01 6.16227889e+00 15 -4.41066991e+00 1.27089042e+01 1.34056245e+00 | -4.41066991e+00 1.27089042e+01 1.34056245e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Y, PBC = TFF (Configuration in file "config-MgY-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 89.35146559136413 2^p V(r_1,...,r_N) = 89.35146559136415 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.05518382e+00 -2.64811719e+01 -2.09072462e+01 | -2.05518382e+00 -2.64811719e+01 -2.09072462e+01 1 1.17382763e+00 1.71158667e+01 -1.31367149e+01 | 1.17382763e+00 1.71158667e+01 -1.31367149e+01 2 -3.80466574e+00 -1.75469632e+01 1.97008342e+01 | -3.80466574e+00 -1.75469632e+01 1.97008342e+01 3 4.68602193e+00 2.69122684e+01 1.43431269e+01 | 4.68602193e+00 2.69122684e+01 1.43431269e+01 4 -2.05518382e+00 -2.64811719e+01 -2.09072462e+01 | -2.05518382e+00 -2.64811719e+01 -2.09072462e+01 5 1.17382763e+00 1.71158667e+01 -1.31367149e+01 | 1.17382763e+00 1.71158667e+01 -1.31367149e+01 6 -3.80466574e+00 -1.75469632e+01 1.97008342e+01 | -3.80466574e+00 -1.75469632e+01 1.97008342e+01 7 4.68602193e+00 2.69122684e+01 1.43431269e+01 | 4.68602193e+00 2.69122684e+01 1.43431269e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Y, PBC = FTT (Configuration in file "config-MgY-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 213.67089026735445 2^p V(r_1,...,r_N) = 213.67089026735448 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.21849369e+01 -2.28924218e+01 -1.88583204e+01 | -2.21849369e+01 -2.28924218e+01 -1.88583204e+01 1 2.44904664e+01 1.35003531e+00 2.47218066e+00 | 2.44904664e+01 1.35003531e+00 2.47218066e+00 2 2.56941211e+01 -6.44688613e-01 -3.21561154e+00 | 2.56941211e+01 -6.44688613e-01 -3.21561154e+00 3 -2.79996505e+01 2.21870751e+01 1.96017513e+01 | -2.79996505e+01 2.21870751e+01 1.96017513e+01 4 -2.21849369e+01 -2.28924218e+01 -1.88583204e+01 | -2.21849369e+01 -2.28924218e+01 -1.88583204e+01 5 2.44904664e+01 1.35003531e+00 2.47218066e+00 | 2.44904664e+01 1.35003531e+00 2.47218066e+00 6 2.56941211e+01 -6.44688613e-01 -3.21561154e+00 | 2.56941211e+01 -6.44688613e-01 -3.21561154e+00 7 -2.79996505e+01 2.21870751e+01 1.96017513e+01 | -2.79996505e+01 2.21870751e+01 1.96017513e+01 8 -2.21849369e+01 -2.28924218e+01 -1.88583204e+01 | -2.21849369e+01 -2.28924218e+01 -1.88583204e+01 9 2.44904664e+01 1.35003531e+00 2.47218066e+00 | 2.44904664e+01 1.35003531e+00 2.47218066e+00 10 2.56941211e+01 -6.44688613e-01 -3.21561154e+00 | 2.56941211e+01 -6.44688613e-01 -3.21561154e+00 11 -2.79996505e+01 2.21870751e+01 1.96017513e+01 | -2.79996505e+01 2.21870751e+01 1.96017513e+01 12 -2.21849369e+01 -2.28924218e+01 -1.88583204e+01 | -2.21849369e+01 -2.28924218e+01 -1.88583204e+01 13 2.44904664e+01 1.35003531e+00 2.47218066e+00 | 2.44904664e+01 1.35003531e+00 2.47218066e+00 14 2.56941211e+01 -6.44688613e-01 -3.21561154e+00 | 2.56941211e+01 -6.44688613e-01 -3.21561154e+00 15 -2.79996505e+01 2.21870751e+01 1.96017513e+01 | -2.79996505e+01 2.21870751e+01 1.96017513e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Y, PBC = FTF (Configuration in file "config-MgY-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 77.98818173933803 2^p V(r_1,...,r_N) = 77.988181739338 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.47496729e+01 -1.33677626e+01 -2.14975118e+01 | -2.47496729e+01 -1.33677626e+01 -2.14975118e+01 1 1.60885944e+01 7.87379280e+00 -1.93306934e+01 | 1.60885944e+01 7.87379280e+00 -1.93306934e+01 2 2.07129725e+01 -8.42529384e+00 3.19593525e+01 | 2.07129725e+01 -8.42529384e+00 3.19593525e+01 3 -1.20518940e+01 1.39192637e+01 8.86885273e+00 | -1.20518940e+01 1.39192637e+01 8.86885273e+00 4 -2.47496729e+01 -1.33677626e+01 -2.14975118e+01 | -2.47496729e+01 -1.33677626e+01 -2.14975118e+01 5 1.60885944e+01 7.87379280e+00 -1.93306934e+01 | 1.60885944e+01 7.87379280e+00 -1.93306934e+01 6 2.07129725e+01 -8.42529384e+00 3.19593525e+01 | 2.07129725e+01 -8.42529384e+00 3.19593525e+01 7 -1.20518940e+01 1.39192637e+01 8.86885273e+00 | -1.20518940e+01 1.39192637e+01 8.86885273e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Y, PBC = FFT (Configuration in file "config-MgY-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 85.1277734709592 2^p V(r_1,...,r_N) = 85.1277734709592 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.87455588e+01 -2.77933233e+01 2.92913564e+00 | -2.87455588e+01 -2.77933233e+01 2.92913564e+00 1 4.55413177e+01 2.72279363e+01 -5.48029869e+00 | 4.55413177e+01 2.72279363e+01 -5.48029869e+00 2 2.83938582e+00 -1.11222159e+01 -5.96990021e+00 | 2.83938582e+00 -1.11222159e+01 -5.96990021e+00 3 -1.96351447e+01 1.16876029e+01 8.52106327e+00 | -1.96351447e+01 1.16876029e+01 8.52106327e+00 4 -2.87455588e+01 -2.77933233e+01 2.92913564e+00 | -2.87455588e+01 -2.77933233e+01 2.92913564e+00 5 4.55413177e+01 2.72279363e+01 -5.48029869e+00 | 4.55413177e+01 2.72279363e+01 -5.48029869e+00 6 2.83938582e+00 -1.11222159e+01 -5.96990021e+00 | 2.83938582e+00 -1.11222159e+01 -5.96990021e+00 7 -1.96351447e+01 1.16876029e+01 8.52106327e+00 | -1.96351447e+01 1.16876029e+01 8.52106327e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.